Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

http://nathan.instras.com/ResearchProposalDB/doc-109.pdf

A review on polymer nanofibers by electrospinning and their applications in nanocomposites

Electrospinning: a fascinating fiber fabrication technique.

Department of Materials Science, University of Patras, 26504 Rio Patras, Greece, Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vass. Constantinou Avenue, 116 35 Athens, Greece, Institut de Biologie Moleculaire et Cellulaire, UPR9021 CNRS, Immunologie et Chimie Therapeutiques, 67084 Strasbourg, France, and Dipartimento di Scienze Farmaceutiche, Universita di Trieste, Piazzale Europa 1, 34127 Trieste, Italy

Chemistry of Carbon Nanotubes

Electrospinning is a highly versatile method to process solutions or melts, mainly of polymers, into continuous fibers with diameters ranging from a few micrometers to a few nanometers. This technique is applicable to virtually every soluble or fusible polymer. The polymers can be chemically modified and can also be tailored with additives ranging from simple carbon-black particles to complex species such as enzymes, viruses, and bacteria. Electrospinning appears to be straightforward, but is a rather intricate process that depends on a multitude of molecular, process, and technical parameters. The method provides access to entirely new materials, which may have complex chemical structures. Electrospinning is not only a focus of intense academic investigation; the technique is already being applied in many technological areas.

Electrospinning: A Fascinating Method for the Preparation of Ultrathin Fibers

Electrospinning uses electrical forces to produce polymer fibres with nanometre-scale diameters. Electrospinning occurs when the electrical forces at the surface of a polymer solution or melt overcome the surface tension and cause an electrically charged jet to be ejected. When the jet dries or solidifies, an electrically charged fibre remains. This charged fibre can be directed or accelerated by electrical forces and then collected in sheets or other useful geometrical forms. More than 20 polymers, including polyethylene oxide, nylon, polyimide, DNA, polyaramid, and polyaniline, have been electrospun in our laboratory. Most were spun from solution, although spinning from the melt in vacuum and air was also demonstrated. Electrospinning from polymer melts in a vacuum is advantageous because higher fields and higher temperatures can be used than in air.

https://iopscience.iop.org/article/10.1088/0957-4484/7/3/009/pdf

Nanometre diameter fibres of polymer, produced by electrospinning

Electrospinning process and applications of electrospun fibers

Nanofibers of polymers were electrospun by creating an electrically charged jet of polymer solution at a pendent droplet. After the jet flowed away from the droplet in a nearly straight line, it bent into a complex path and other changes in shape occurred, during which electrical forces stretched and thinned it by very large ratios. After the solvent evaporated, birefringent nanofibers were left. In this article the reasons for the instability are analyzed and explained using a mathematical model. The rheological complexity of the polymer solution is included, which allows consideration of viscoelastic jets. It is shown that the longitudinal stress caused by the external electric field acting on the charge carried by the jet stabilized the straight jet for some distance. Then a lateral perturbation grew in response to the repulsive forces between adjacent elements of charge carried by the jet. The motion of segments of the jet grew rapidly into an electrically driven bending instability. The three-dimensional paths of continuous jets were calculated, both in the nearly straight region where the instability grew slowly and in the region where the bending dominated the path of the jet. The mathematical model provides a reasonable representation of the experimental data, particularly of the jet paths determined from high speed videographic observations.

/pdf/bending-instability-of-electrically-charged-liquid-jets-of-4s8cl7dcfj.pdf

Darrell H. Reneker

Papers

Nanometre diameter fibres of polymer, produced by electrospinning

Electrospinning process and applications of electrospun fibers

Bending instability of electrically charged liquid jets of polymer solutions in electrospinning

Beaded nanofibers formed during electrospinning

Electrospinning jets and polymer nanofibers